(4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C19H23N3O3 — CID 7156575

IUPAC(4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(N2C(=O)N[C@@H]3CCN(C(=O)C4CCCC4)[C@@H]3C2=O)cc1
InChIInChI=1S/C19H23N3O3/c1-12-6-8-14(9-7-12)22-18(24)16-15(20-19(22)25)10-11-21(16)17(23)13-4-2-3-5-13/h6-9,13,15-16H,2-5,10-11H2,1H3,(H,20,25)/t15-,16+/m1/s1
InChIKeyUIBVGPOKMCYZSF-CVEARBPZSA-N
MW341.41 g/mol
LogP2.21
Rot. Bonds2

About (4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

(4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 7156575) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID7156575
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(N2C(=O)N[C@@H]3CCN(C(=O)C4CCCC4)[C@@H]3C2=O)cc1
InChIInChI=1S/C19H23N3O3/c1-12-6-8-14(9-7-12)22-18(24)16-15(20-19(22)25)10-11-21(16)17(23)13-4-2-3-5-13/h6-9,13,15-16H,2-5,10-11H2,1H3,(H,20,25)/t15-,16+/m1/s1
InChIKeyUIBVGPOKMCYZSF-CVEARBPZSA-N
XLogP2.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 7156575) is (4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is Cc1ccc(N2C(=O)N[C@@H]3CCN(C(=O)C4CCCC4)[C@@H]3C2=O)cc1.
What is the InChIKey of (4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is UIBVGPOKMCYZSF-CVEARBPZSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-12-6-8-14(9-7-12)22-18(24)16-15(20-19(22)25)10-11-21(16)17(23)13-4-2-3-5-13/h6-9,13,15-16H,2-5,10-11H2,1H3,(H,20,25)/t15-,16+/m1/s1.
What are the key properties of (4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 341.41 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7156575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).